N-(7,7-dimethyl-7-azoniaspiro[3.5]nonan-2-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide

C32H33F3N7O2+ — CID 140816036

About N-(7,7-dimethyl-7-azoniaspiro[3.5]nonan-2-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide

N-(7,7-dimethyl-7-azoniaspiro[3.5]nonan-2-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide (PubChem CID 140816036) has the molecular formula C32H33F3N7O2+ and a molecular weight of 604.66 g/mol. Its IUPAC name is N-(7,7-dimethyl-7-azoniaspiro[3.5]nonan-2-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide.

Molecular Properties

• Compound Name: N-(7,7-dimethyl-7-azoniaspiro[3.5]nonan-2-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide
• PubChem CID: 140816036
• Molecular Formula: C32H33F3N7O2+
• Molecular Weight: 604.66 g/mol
• Exact Mass: 604.26
• IUPAC Name: N-(7,7-dimethyl-7-azoniaspiro[3.5]nonan-2-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide
• SMILES: [C-]#[N+]c1ccc(-n2nccc2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n2C(=O)NC2CC3(CC[N+](C)(C)CC3)C2)cc1
• InChI: InChI=1S/C32H32F3N7O2/c1-21-28(27-12-15-37-41(27)25-10-8-23(36-2)9-11-25)40(30(44)39(21)26-7-5-6-22(18-26)32(33,34)35)29(43)38-24-19-31(20-24)13-16-42(3,4)17-14-31/h5-12,15,18,24H,13-14,16-17,19-20H2,1,3-4H3/p+1
• InChIKey: NEYVLOOGBDBPKR-UHFFFAOYSA-O
• XLogP: 5.95
• TPSA: 78.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.66
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(7,7-dimethyl-7-azoniaspiro[3.5]nonan-2-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide?

The IUPAC name of N-(7,7-dimethyl-7-azoniaspiro[3.5]nonan-2-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide (CID 140816036) is N-(7,7-dimethyl-7-azoniaspiro[3.5]nonan-2-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide.

What is the SMILES notation for N-(7,7-dimethyl-7-azoniaspiro[3.5]nonan-2-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide?

The canonical SMILES for N-(7,7-dimethyl-7-azoniaspiro[3.5]nonan-2-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide is [C-]#[N+]c1ccc(-n2nccc2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n2C(=O)NC2CC3(CC[N+](C)(C)CC3)C2)cc1.

What is the InChIKey of N-(7,7-dimethyl-7-azoniaspiro[3.5]nonan-2-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide?

The InChIKey is NEYVLOOGBDBPKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H32F3N7O2/c1-21-28(27-12-15-37-41(27)25-10-8-23(36-2)9-11-25)40(30(44)39(21)26-7-5-6-22(18-26)32(33,34)35)29(43)38-24-19-31(20-24)13-16-42(3,4)17-14-31/h5-12,15,18,24H,13-14,16-17,19-20H2,1,3-4H3/p+1.

What are the key properties of N-(7,7-dimethyl-7-azoniaspiro[3.5]nonan-2-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide?

N-(7,7-dimethyl-7-azoniaspiro[3.5]nonan-2-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide has a molecular weight of 604.66 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7,7-dimethyl-7-azoniaspiro[3.5]nonan-2-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide is sourced from PubChem (CID 140816036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).